USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ -118:sc= 0.107 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -3.53! C(o=-3.5!,f=-5.4!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 6.713 0.295 -5.212 1.00 0.00 N ATOM 2 CA SER A 1 6.004 1.605 -5.140 1.00 0.00 C ATOM 3 C SER A 1 6.422 2.365 -3.878 1.00 0.00 C ATOM 4 O SER A 1 7.196 1.877 -3.078 1.00 0.00 O ATOM 5 CB SER A 1 4.519 1.250 -5.084 1.00 0.00 C ATOM 6 OG SER A 1 4.052 0.976 -6.398 1.00 0.00 O ATOM 0 H1 SER A 1 7.309 0.269 -6.064 1.00 0.00 H new ATOM 0 H2 SER A 1 7.309 0.176 -4.368 1.00 0.00 H new ATOM 0 H3 SER A 1 6.016 -0.475 -5.254 1.00 0.00 H new ATOM 0 HA SER A 1 6.238 2.247 -5.989 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.365 0.382 -4.442 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.953 2.073 -4.649 1.00 0.00 H new ATOM 0 HG SER A 1 3.100 0.746 -6.365 1.00 0.00 H new ATOM 14 N VAL A 2 5.915 3.554 -3.696 1.00 0.00 N ATOM 15 CA VAL A 2 6.280 4.348 -2.485 1.00 0.00 C ATOM 16 C VAL A 2 5.516 3.824 -1.268 1.00 0.00 C ATOM 17 O VAL A 2 6.103 3.406 -0.287 1.00 0.00 O ATOM 18 CB VAL A 2 5.864 5.784 -2.807 1.00 0.00 C ATOM 19 CG1 VAL A 2 6.192 6.695 -1.622 1.00 0.00 C ATOM 20 CG2 VAL A 2 6.623 6.269 -4.044 1.00 0.00 C ATOM 0 H VAL A 2 5.263 4.011 -4.333 1.00 0.00 H new ATOM 0 HA VAL A 2 7.342 4.280 -2.249 1.00 0.00 H new ATOM 0 HB VAL A 2 4.792 5.813 -3.000 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.894 7.717 -1.856 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.652 6.352 -0.739 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.264 6.665 -1.426 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.327 7.292 -4.274 1.00 0.00 H new ATOM 0 HG22 VAL A 2 7.695 6.236 -3.849 1.00 0.00 H new ATOM 0 HG23 VAL A 2 6.388 5.624 -4.891 1.00 0.00 H new ATOM 30 N ALA A 3 4.212 3.839 -1.325 1.00 0.00 N ATOM 31 CA ALA A 3 3.406 3.337 -0.173 1.00 0.00 C ATOM 32 C ALA A 3 3.750 1.871 0.113 1.00 0.00 C ATOM 33 O ALA A 3 3.480 1.358 1.182 1.00 0.00 O ATOM 34 CB ALA A 3 1.950 3.467 -0.618 1.00 0.00 C ATOM 0 H ALA A 3 3.669 4.177 -2.119 1.00 0.00 H new ATOM 0 HA ALA A 3 3.603 3.896 0.742 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.293 3.116 0.178 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.728 4.511 -0.837 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.788 2.866 -1.513 1.00 0.00 H new ATOM 40 N GLY A 4 4.345 1.193 -0.834 1.00 0.00 N ATOM 41 CA GLY A 4 4.706 -0.237 -0.616 1.00 0.00 C ATOM 42 C GLY A 4 5.909 -0.320 0.322 1.00 0.00 C ATOM 43 O GLY A 4 6.036 -1.241 1.105 1.00 0.00 O ATOM 0 H GLY A 4 4.596 1.569 -1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.860 -0.776 -0.189 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.940 -0.714 -1.568 1.00 0.00 H new ATOM 47 N ARG A 5 6.795 0.638 0.252 1.00 0.00 N ATOM 48 CA ARG A 5 7.990 0.615 1.145 1.00 0.00 C ATOM 49 C ARG A 5 7.758 1.494 2.378 1.00 0.00 C ATOM 50 O ARG A 5 8.594 1.569 3.258 1.00 0.00 O ATOM 51 CB ARG A 5 9.133 1.170 0.297 1.00 0.00 C ATOM 52 CG ARG A 5 9.525 0.144 -0.767 1.00 0.00 C ATOM 53 CD ARG A 5 10.789 0.614 -1.492 1.00 0.00 C ATOM 54 NE ARG A 5 11.922 0.056 -0.695 1.00 0.00 N ATOM 55 CZ ARG A 5 13.162 0.352 -1.000 1.00 0.00 C ATOM 56 NH1 ARG A 5 13.433 1.142 -2.007 1.00 0.00 N ATOM 57 NH2 ARG A 5 14.138 -0.146 -0.291 1.00 0.00 N ATOM 0 H ARG A 5 6.743 1.434 -0.384 1.00 0.00 H new ATOM 0 HA ARG A 5 8.205 -0.388 1.512 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.828 2.103 -0.177 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.991 1.399 0.929 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.699 -0.827 -0.304 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.711 0.015 -1.480 1.00 0.00 H new ATOM 0 HD2 ARG A 5 10.813 0.251 -2.519 1.00 0.00 H new ATOM 0 HD3 ARG A 5 10.837 1.702 -1.537 1.00 0.00 H new ATOM 0 HE ARG A 5 11.729 -0.561 0.094 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.675 1.535 -2.565 1.00 0.00 H new ATOM 0 HH12 ARG A 5 14.402 1.365 -2.234 1.00 0.00 H new ATOM 0 HH21 ARG A 5 13.934 -0.762 0.496 1.00 0.00 H new ATOM 0 HH22 ARG A 5 15.105 0.081 -0.524 1.00 0.00 H new ATOM 71 N ALA A 6 6.627 2.155 2.458 1.00 0.00 N ATOM 72 CA ALA A 6 6.349 3.018 3.646 1.00 0.00 C ATOM 73 C ALA A 6 6.551 2.209 4.928 1.00 0.00 C ATOM 74 O ALA A 6 6.946 2.730 5.953 1.00 0.00 O ATOM 75 CB ALA A 6 4.885 3.439 3.500 1.00 0.00 C ATOM 0 H ALA A 6 5.889 2.133 1.754 1.00 0.00 H new ATOM 0 HA ALA A 6 7.012 3.881 3.700 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.605 4.077 4.338 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.755 3.987 2.567 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.251 2.553 3.491 1.00 0.00 H new ATOM 81 N GLN A 7 6.295 0.931 4.864 1.00 0.00 N ATOM 82 CA GLN A 7 6.481 0.063 6.062 1.00 0.00 C ATOM 83 C GLN A 7 7.601 -0.948 5.796 1.00 0.00 C ATOM 84 O GLN A 7 8.253 -1.420 6.707 1.00 0.00 O ATOM 85 CB GLN A 7 5.139 -0.647 6.264 1.00 0.00 C ATOM 86 CG GLN A 7 4.747 -1.398 4.989 1.00 0.00 C ATOM 87 CD GLN A 7 3.530 -2.280 5.271 1.00 0.00 C ATOM 88 OE1 GLN A 7 3.337 -2.731 6.383 1.00 0.00 O ATOM 89 NE2 GLN A 7 2.695 -2.546 4.305 1.00 0.00 N ATOM 0 H GLN A 7 5.963 0.448 4.029 1.00 0.00 H new ATOM 0 HA GLN A 7 6.764 0.631 6.948 1.00 0.00 H new ATOM 0 HB2 GLN A 7 5.209 -1.344 7.099 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.368 0.080 6.519 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.519 -0.690 4.192 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.581 -2.009 4.643 1.00 0.00 H new ATOM 0 HE21 GLN A 7 2.857 -2.167 3.372 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.880 -3.133 4.483 1.00 0.00 H new ATOM 98 N GLY A 8 7.837 -1.276 4.550 1.00 0.00 N ATOM 99 CA GLY A 8 8.924 -2.243 4.222 1.00 0.00 C ATOM 100 C GLY A 8 8.327 -3.513 3.609 1.00 0.00 C ATOM 101 O GLY A 8 8.854 -4.596 3.770 1.00 0.00 O ATOM 0 H GLY A 8 7.322 -0.915 3.747 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.628 -1.789 3.525 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.484 -2.493 5.123 1.00 0.00 H new ATOM 105 N MET A 9 7.234 -3.389 2.901 1.00 0.00 N ATOM 106 CA MET A 9 6.608 -4.592 2.271 1.00 0.00 C ATOM 107 C MET A 9 5.433 -4.173 1.382 1.00 0.00 C ATOM 108 O MET A 9 4.711 -3.249 1.696 1.00 0.00 O ATOM 109 CB MET A 9 6.117 -5.455 3.439 1.00 0.00 C ATOM 110 CG MET A 9 5.157 -4.647 4.318 1.00 0.00 C ATOM 111 SD MET A 9 5.917 -4.344 5.935 1.00 0.00 S ATOM 112 CE MET A 9 5.166 -5.742 6.804 1.00 0.00 C ATOM 0 H MET A 9 6.748 -2.508 2.732 1.00 0.00 H new ATOM 0 HA MET A 9 7.311 -5.133 1.637 1.00 0.00 H new ATOM 0 HB2 MET A 9 5.614 -6.344 3.059 1.00 0.00 H new ATOM 0 HB3 MET A 9 6.966 -5.797 4.031 1.00 0.00 H new ATOM 0 HG2 MET A 9 4.917 -3.700 3.835 1.00 0.00 H new ATOM 0 HG3 MET A 9 4.219 -5.189 4.442 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.503 -5.750 7.841 1.00 0.00 H new ATOM 0 HE2 MET A 9 4.080 -5.647 6.776 1.00 0.00 H new ATOM 0 HE3 MET A 9 5.461 -6.673 6.320 1.00 0.00 H new HETATM 122 N NH2 A 10 5.212 -4.822 0.271 1.00 0.00 N TER 125 NH2 A 10